[(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate

C27H22N2O3S — CID 89448907

About [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate (PubChem CID 89448907) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate
• PubChem CID: 89448907
• Molecular Formula: C27H22N2O3S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.14
• IUPAC Name: [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate
• SMILES: Cc1nsc(C#Cc2ccc3cc(CC=O)ccc3c2)c1NC(=O)O[C@H](C)c1ccccc1
• InChI: InChI=1S/C27H22N2O3S/c1-18-26(28-27(31)32-19(2)22-6-4-3-5-7-22)25(33-29-18)13-10-20-8-11-24-17-21(14-15-30)9-12-23(24)16-20/h3-9,11-12,15-17,19H,14H2,1-2H3,(H,28,31)/t19-/m1/s1
• InChIKey: BGPRGVNCDRONEC-LJQANCHMSA-N
• XLogP: 6.06
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate (CID 89448907) is [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate is Cc1nsc(C#Cc2ccc3cc(CC=O)ccc3c2)c1NC(=O)O[C@H](C)c1ccccc1.

What is the InChIKey of [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate?

The InChIKey is BGPRGVNCDRONEC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-18-26(28-27(31)32-19(2)22-6-4-3-5-7-22)25(33-29-18)13-10-20-8-11-24-17-21(14-15-30)9-12-23(24)16-20/h3-9,11-12,15-17,19H,14H2,1-2H3,(H,28,31)/t19-/m1/s1.

What are the key properties of [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate?

[(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate has a molecular weight of 454.55 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-phenylethyl] N-[3-methyl-5-[2-[6-(2-oxoethyl)naphthalen-2-yl]ethynyl]-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 89448907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).